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36176-31-5,MFCD00022053
Catalog No.:AA003HF4
36176-31-5 | 2-ISOPROPYLPHENYL ISOTHIOCYANATE
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
98%
1 week  
$179.00   $125.00
- +
5g
98%
1 week  
$250.00   $175.00
- +
25g
98%
1 week  
$465.00   $325.00
- +
100g
98%
1 week  
$1,622.00   $1,135.00
- +
  • Technical Information
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  • Technical Information
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Technical Information
Catalog Number:
AA003HF4
Chemical Name:
2-ISOPROPYLPHENYL ISOTHIOCYANATE
CAS Number:
36176-31-5
Molecular Formula:
C10H11NS
Molecular Weight:
177.2660
MDL Number:
MFCD00022053
IUPAC Name:
1-isothiocyanato-2-propan-2-ylbenzene
InChI:
InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
InChI Key:
QQOOMDSEMQHMIR-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1C(C)C
Properties
Computed Properties
 
Complexity:
182  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.061g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.265g/mol
Monoisotopic Mass:
177.061g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4  

Synonyms
 
2-Isopropylphenyl isothiocyanate 
36176-31-5 
AC1Q1OBI 
AC1L3KC8 
2-isopropylphenyl-isothiocyanate 
SCHEMBL1022343 
(2-isopropylphenyl)isothiocyanate 
2-iso-propylphenyl isothiocyanate 
CTK4H6042 
DTXSID40189747 
HMS1787B10 
ZINC164724 
1-Isopropyl-2-isothiocyanatobenzene 
GEO-03390 
SBB089312 
STL451493 
1-Isopropyl-2-isothiocyanatobenzene # 
1-isothiocyanato-2-propan-2-ylbenzene 
AKOS001049621 
MCULE-5892654051 
NE44755 
1-Isothiocyanato-2-(prop-2-yl)benzene 
ZB008269 
2-Isopropylphenylisothiocyanate 
DB-021252 
TC-170502 
FT-0612722 
ST50825105 
Benzene,1-isothiocyanato-2-(1-methylethyl)- 
EN300-17556 
I14-102160 
CID142052 
ZINC00164724 
1-isothiocyanato-2-(propan-2-yl)benzene 
QQOOMDSEMQHMIR-UHFFFAOYSA-N 
MFCD00022053 
Benzene, 1-isothiocyanato-2-(1-methylethyl)- 
2-(methylethyl)benzenisothiocyanate 
ACMC-20ansf 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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